#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/26/4102669.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4102669
loop_
_publ_author_name
'Yoshihiro Yamauchi'
'Yuya Hanaoka'
'Michito Yoshizawa'
'Munetaka Akita'
'Takahiro Ichikawa'
'Masafumi Yoshio'
'Takashi Kato'
'Makoto Fujita'
_publ_contact_author_address
' Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, Japan'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_contact_author_name        'Makoto Fujita'
_publ_section_title
;
 mxn Stacks of Discrete Aromatic Stacks in Solution
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9555
_journal_page_last               9557
_journal_paper_doi               10.1021/ja103180z
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C306 H304 N85 O169.9 Pd12'
_chemical_formula_weight         9167.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.001(3)
_cell_angle_beta                 105.508(4)
_cell_angle_gamma                99.386(4)
_cell_formula_units_Z            1
_cell_length_a                   22.315(11)
_cell_length_b                   22.885(5)
_cell_length_c                   27.307(7)
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      1.88
_cell_volume                     12118(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 v2.0-2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector system'
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.1546
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            140694
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  23.09
_exptl_absorpt_correction_T_min  2.172
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4646
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2350
_refine_ls_number_reflns         57294
_refine_ls_number_restraints     1282
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.2591
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3053
_refine_ls_wR_factor_ref         0.4019
_reflns_number_gt                20654
_reflns_number_total             57294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103180z_si_002.cif
_cod_data_source_block           yamau45
_cod_original_formula_sum        'C306 H304 N85 O169.90 Pd12'
_cod_database_code               4102669
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.76859(3) 0.35318(3) 0.39111(3) 0.0459(2) Uani 1 1 d . . .
Pd2 Pd 0.17340(4) 0.37308(4) 0.21713(3) 0.0677(3) Uani 1 1 d . . .
Pd3 Pd 0.65615(4) 0.91157(4) 0.50128(4) 0.0725(3) Uani 1 1 d . C .
Pd4 Pd 0.70577(4) 0.31304(4) 0.91891(3) 0.0566(2) Uani 1 1 d . E .
Pd5 Pd 0.11718(4) 0.37257(5) 0.75421(3) 0.0745(3) Uani 1 1 d . F .
Pd6 Pd 0.60429(5) 0.88499(4) 1.03706(4) 0.0719(3) Uani 1 1 d . G .
N1A N 0.7028(3) 0.4053(3) 0.3951(3) 0.0489(18) Uani 1 1 d . . .
N2A N 0.2668(3) 0.4213(4) 0.2660(3) 0.0555(19) Uani 1 1 d . . .
N3A N 0.6187(5) 0.8143(4) 0.4711(4) 0.079(3) Uani 1 1 d . . .
N4A N 0.4821(4) 0.5826(4) 0.3863(3) 0.0549(19) Uani 1 1 d . . .
N5A N 0.5894(3) 0.5780(4) 0.4187(3) 0.0518(18) Uani 1 1 d . . .
N6A N 0.5042(3) 0.4820(3) 0.3685(3) 0.0518(19) Uani 1 1 d . . .
C1A C 0.7236(4) 0.4698(4) 0.4218(4) 0.053(2) Uani 1 1 d . . .
H1AA H 0.7687 0.4910 0.4387 0.064 Uiso 1 1 calc R . .
C2A C 0.6788(4) 0.5059(4) 0.4247(4) 0.051(2) Uani 1 1 d . . .
H2AA H 0.6938 0.5517 0.4445 0.061 Uiso 1 1 calc R . .
C3A C 0.6150(4) 0.4766(4) 0.3998(4) 0.045(2) Uani 1 1 d . . .
C4A C 0.5929(4) 0.4079(5) 0.3719(4) 0.056(2) Uani 1 1 d . . .
H4AA H 0.5481 0.3855 0.3543 0.067 Uiso 1 1 calc R . .
C5A C 0.6399(4) 0.3754(4) 0.3717(4) 0.054(2) Uani 1 1 d . . .
H5AA H 0.6265 0.3294 0.3539 0.065 Uiso 1 1 calc R . .
C6A C 0.3111(4) 0.3895(5) 0.2719(4) 0.057(2) Uani 1 1 d . . .
H6AA H 0.2974 0.3437 0.2522 0.068 Uiso 1 1 calc R . .
C7A C 0.3734(5) 0.4170(4) 0.3034(4) 0.060(3) Uani 1 1 d . . .
H7AA H 0.4028 0.3916 0.3060 0.072 Uiso 1 1 calc R . .
C8A C 0.3948(4) 0.4856(5) 0.3332(4) 0.054(2) Uani 1 1 d . . .
C9A C 0.3492(4) 0.5191(5) 0.3302(4) 0.053(2) Uani 1 1 d . . .
H9AA H 0.3614 0.5646 0.3509 0.063 Uiso 1 1 calc R . .
C10A C 0.2871(4) 0.4870(5) 0.2976(4) 0.058(2) Uani 1 1 d . . .
H10A H 0.2559 0.5107 0.2965 0.069 Uiso 1 1 calc R . .
C11A C 0.5542(5) 0.7861(5) 0.4465(5) 0.075(3) Uani 1 1 d . . .
H11A H 0.5257 0.8122 0.4425 0.090 Uiso 1 1 calc R . .
C12A C 0.5287(5) 0.7194(5) 0.4269(5) 0.073(3) Uani 1 1 d . . .
H12A H 0.4834 0.6999 0.4086 0.088 Uiso 1 1 calc R . .
C13A C 0.5696(5) 0.6820(5) 0.4344(5) 0.066(3) Uani 1 1 d . . .
C14A C 0.6370(5) 0.7132(5) 0.4577(5) 0.088(4) Uani 1 1 d . . .
H14A H 0.6670 0.6884 0.4600 0.105 Uiso 1 1 calc R . .
C15A C 0.6585(6) 0.7784(5) 0.4769(6) 0.085(4) Uani 1 1 d . . .
H15A H 0.7037 0.7990 0.4952 0.102 Uiso 1 1 calc R . .
C16A C 0.5672(4) 0.5150(5) 0.3964(4) 0.050(2) Uani 1 1 d . . .
C17A C 0.5460(4) 0.6103(4) 0.4129(4) 0.051(2) Uani 1 1 d . . .
C18A C 0.4640(4) 0.5185(4) 0.3654(4) 0.048(2) Uani 1 1 d . . .
N1B N 0.6438(4) 0.3681(4) 0.9075(3) 0.0532(19) Uani 1 1 d . . .
N2B N 0.2142(4) 0.4117(5) 0.7838(3) 0.068(2) Uani 1 1 d . . .
N3B N 0.5743(4) 0.7870(4) 0.9942(4) 0.064(2) Uani 1 1 d . . .
N4B N 0.4401(4) 0.5592(4) 0.8789(3) 0.0540(19) Uani 1 1 d . . .
N5B N 0.4562(3) 0.4550(3) 0.8555(3) 0.0462(17) Uani 1 1 d . . .
N6B N 0.5462(3) 0.5482(4) 0.9086(3) 0.0547(19) Uani 1 1 d . . .
C1B C 0.6691(5) 0.4326(4) 0.9276(4) 0.053(2) Uani 1 1 d . . .
H1BA H 0.7143 0.4513 0.9471 0.063 Uiso 1 1 calc R . .
C2B C 0.6299(4) 0.4722(4) 0.9202(4) 0.048(2) Uani 1 1 d . . .
H2BA H 0.6478 0.5179 0.9353 0.058 Uiso 1 1 calc R . .
C3B C 0.5638(4) 0.4441(4) 0.8902(4) 0.048(2) Uani 1 1 d . . .
C4B C 0.5398(5) 0.3775(4) 0.8670(4) 0.054(2) Uani 1 1 d . . .
H4BA H 0.4955 0.3569 0.8444 0.064 Uiso 1 1 calc R . .
C5B C 0.5822(5) 0.3412(5) 0.8776(4) 0.053(2) Uani 1 1 d . . .
H5BA H 0.5659 0.2954 0.8626 0.063 Uiso 1 1 calc R . .
C6B C 0.2536(5) 0.3720(5) 0.7866(4) 0.065(3) Uani 1 1 d . . .
H6BA H 0.2353 0.3265 0.7730 0.078 Uiso 1 1 calc R . .
C7B C 0.3227(4) 0.3995(5) 0.8102(4) 0.060(3) Uani 1 1 d . . .
H7BA H 0.3504 0.3727 0.8135 0.072 Uiso 1 1 calc R . .
C8B C 0.3480(4) 0.4646(4) 0.8277(4) 0.053(2) Uani 1 1 d . . .
C9B C 0.3064(5) 0.5012(5) 0.8218(4) 0.062(3) Uani 1 1 d . . .
H9BA H 0.3232 0.5465 0.8332 0.074 Uiso 1 1 calc R . .
C10B C 0.2423(5) 0.4744(6) 0.8001(5) 0.075(3) Uani 1 1 d . . .
H10B H 0.2152 0.5017 0.7960 0.090 Uiso 1 1 calc R . .
C11B C 0.5122(6) 0.7591(5) 0.9625(5) 0.072(3) Uani 1 1 d . . .
H11B H 0.4835 0.7854 0.9608 0.086 Uiso 1 1 calc R . .
C12B C 0.4881(5) 0.6922(5) 0.9315(4) 0.063(3) Uani 1 1 d . . .
H12B H 0.4437 0.6730 0.9087 0.075 Uiso 1 1 calc R . .
C13B C 0.5291(5) 0.6556(4) 0.9347(4) 0.056(2) Uani 1 1 d . . .
C14B C 0.5938(5) 0.6842(5) 0.9663(4) 0.064(3) Uani 1 1 d . . .
H14B H 0.6234 0.6588 0.9678 0.077 Uiso 1 1 calc R . .
C15B C 0.6149(5) 0.7510(5) 0.9961(5) 0.069(3) Uani 1 1 d . . .
H15B H 0.6594 0.7713 1.0181 0.083 Uiso 1 1 calc R . .
C16B C 0.5189(5) 0.4847(4) 0.8839(4) 0.047(2) Uani 1 1 d . . .
C17B C 0.5030(5) 0.5824(4) 0.9050(4) 0.053(2) Uani 1 1 d . . .
C18B C 0.4195(4) 0.4936(4) 0.8549(3) 0.048(2) Uani 1 1 d . . .
N1C N 0.7608(3) 0.3482(3) 0.4624(3) 0.0442(16) Uani 1 1 d U . .
N2C N 0.7170(4) 0.3107(4) 0.8466(3) 0.0564(19) Uani 1 1 d U . .
N3C N 0.7399(13) 0.3770(15) 0.6481(15) 0.065(6) Uani 0.50 1 d PU A 1
N4C N 0.7348(12) 0.3691(15) 0.6917(14) 0.064(6) Uani 0.50 1 d PU A 1
O1C O 0.776(2) 0.1725(15) 0.5569(9) 0.092(8) Uani 0.50 1 d PU A 1
N3CX N 0.7141(14) 0.3593(15) 0.6365(15) 0.073(6) Uani 0.50 1 d PU A 2
N4CX N 0.7073(13) 0.3545(16) 0.6805(15) 0.075(6) Uani 0.50 1 d PU A 2
O1CX O 0.792(2) 0.1809(14) 0.5813(9) 0.093(9) Uani 0.50 1 d PU A 2
O2C O 0.8460(3) 0.2670(4) 0.5745(3) 0.0681(18) Uani 1 1 d U A .
C1C C 0.7198(4) 0.2974(5) 0.4600(4) 0.058(2) Uani 1 1 d U . .
H1CA H 0.6932 0.2653 0.4242 0.070 Uiso 1 1 calc R . .
C2C C 0.7132(5) 0.2881(5) 0.5049(4) 0.063(2) Uani 1 1 d U . .
H2CA H 0.6833 0.2506 0.5009 0.075 Uiso 1 1 calc R . .
C3C C 0.7516(5) 0.3349(4) 0.5563(4) 0.053(2) Uani 1 1 d U A .
C4C C 0.7939(5) 0.3899(5) 0.5593(4) 0.062(2) Uani 1 1 d U . .
H4CA H 0.8207 0.4234 0.5943 0.074 Uiso 1 1 calc R . .
C5C C 0.7956(5) 0.3940(4) 0.5105(4) 0.053(2) Uani 1 1 d U . .
H5CA H 0.8232 0.4315 0.5122 0.064 Uiso 1 1 calc R . .
C6C C 0.6790(6) 0.2653(5) 0.7996(5) 0.074(3) Uani 1 1 d U . .
H6CA H 0.6464 0.2328 0.7993 0.088 Uiso 1 1 calc R . .
C7C C 0.6842(7) 0.2623(6) 0.7484(5) 0.087(3) Uani 1 1 d U . .
H7CA H 0.6574 0.2275 0.7142 0.104 Uiso 1 1 calc R . .
C8C C 0.7312(6) 0.3135(5) 0.7506(5) 0.069(3) Uani 1 1 d U A .
C9C C 0.7701(5) 0.3612(5) 0.8004(4) 0.064(2) Uani 1 1 d U . .
H9CA H 0.8014 0.3962 0.8022 0.077 Uiso 1 1 calc R . .
C10C C 0.7636(5) 0.3582(5) 0.8486(5) 0.064(2) Uani 1 1 d U . .
H10D H 0.7924 0.3900 0.8837 0.076 Uiso 1 1 calc R . .
C11C C 0.7488(5) 0.3251(5) 0.6065(4) 0.063(2) Uani 1 1 d U . .
C12C C 0.7722(4) 0.2781(4) 0.6207(4) 0.0495(19) Uani 1 1 d U A .
C13C C 0.7998(5) 0.2352(5) 0.5853(4) 0.060(2) Uani 1 1 d U . .
C14C C 0.8751(6) 0.2268(8) 0.5380(5) 0.116(5) Uani 1 1 d U . .
H14C H 0.9087 0.2549 0.5327 0.173 Uiso 1 1 calc R A .
H14D H 0.8415 0.1989 0.5019 0.173 Uiso 1 1 calc R . .
H14E H 0.8944 0.1999 0.5551 0.173 Uiso 1 1 calc R . .
C15C C 0.7364(6) 0.3139(5) 0.6978(5) 0.071(3) Uani 1 1 d U . .
C16C C 0.7651(4) 0.2717(4) 0.6666(4) 0.053(2) Uani 1 1 d U A .
O3C O 0.8484(5) 0.2307(6) 0.7004(6) 0.161(5) Uani 1 1 d U A .
O4C O 0.7512(4) 0.1820(4) 0.6899(4) 0.089(2) Uani 1 1 d U A .
C17C C 0.7909(6) 0.2247(6) 0.6864(5) 0.076(3) Uani 1 1 d U . .
C18C C 0.7774(10) 0.1433(8) 0.7158(7) 0.156(8) Uani 1 1 d U . .
H18A H 0.7420 0.1108 0.7148 0.234 Uiso 1 1 calc R A .
H18B H 0.8046 0.1708 0.7546 0.234 Uiso 1 1 calc R . .
H18C H 0.8036 0.1216 0.6961 0.234 Uiso 1 1 calc R . .
N1D N 0.1631(3) 0.3565(4) 0.2835(3) 0.0613(19) Uani 1 1 d U . .
N2D N 0.1207(4) 0.3571(5) 0.6770(3) 0.067(2) Uani 1 1 d U . .
N3D N 0.1774(4) 0.3729(5) 0.4707(4) 0.078(2) Uani 1 1 d U . .
N4D N 0.1716(5) 0.3743(5) 0.5171(4) 0.081(3) Uani 1 1 d U . .
C1D C 0.1694(5) 0.3020(5) 0.2882(4) 0.069(3) Uani 1 1 d U . .
H1DA H 0.1785 0.2703 0.2603 0.083 Uiso 1 1 calc R . .
C2D C 0.1628(5) 0.2909(5) 0.3332(5) 0.073(3) Uani 1 1 d U . .
H2DA H 0.1679 0.2518 0.3363 0.088 Uiso 1 1 calc R . .
C3D C 0.1491(5) 0.3359(6) 0.3736(4) 0.068(2) Uani 1 1 d U . .
C4D C 0.1459(5) 0.3944(6) 0.3686(5) 0.073(3) Uani 1 1 d U . .
H4DA H 0.1396 0.4285 0.3967 0.088 Uiso 1 1 calc R . .
C5D C 0.1520(5) 0.4007(5) 0.3225(5) 0.068(3) Uani 1 1 d U . .
H5DA H 0.1479 0.4395 0.3183 0.082 Uiso 1 1 calc R . .
C6D C 0.1211(6) 0.2991(6) 0.6432(5) 0.081(3) Uani 1 1 d U . .
H6DA H 0.1195 0.2651 0.6556 0.097 Uiso 1 1 calc R . .
C7D C 0.1235(6) 0.2875(6) 0.5925(5) 0.083(3) Uani 1 1 d U . .
H7DA H 0.1253 0.2462 0.5698 0.099 Uiso 1 1 calc R . .
C8D C 0.1232(5) 0.3371(5) 0.5730(5) 0.073(3) Uani 1 1 d U . .
C9D C 0.1234(5) 0.3967(5) 0.6093(5) 0.071(3) Uani 1 1 d U . .
H9DA H 0.1247 0.4322 0.5986 0.086 Uiso 1 1 calc R . .
C10D C 0.1217(5) 0.4040(6) 0.6602(5) 0.074(3) Uani 1 1 d U . .
H10E H 0.1213 0.4450 0.6846 0.089 Uiso 1 1 calc R . .
C11D C 0.1387(5) 0.3271(6) 0.4226(5) 0.074(3) Uani 1 1 d U . .
C12D C 0.0880(5) 0.2772(5) 0.4203(5) 0.070(2) Uani 1 1 d U . .
O1D O 0.0546(15) 0.2076(14) 0.3272(15) 0.116(12) Uani 0.50 1 d PU B 1
O2D O -0.0170(9) 0.2095(9) 0.3649(8) 0.080(5) Uani 0.50 1 d PU B 1
C13D C 0.041(2) 0.219(2) 0.365(2) 0.098(10) Uani 0.50 1 d PU B 1
C14D C -0.0630(14) 0.1505(13) 0.3182(15) 0.141(13) Uani 0.50 1 d PU B 1
H14F H -0.1031 0.1403 0.3257 0.211 Uiso 0.50 1 calc PR B 1
H14G H -0.0438 0.1143 0.3140 0.211 Uiso 0.50 1 calc PR B 1
H14H H -0.0726 0.1577 0.2839 0.211 Uiso 0.50 1 calc PR B 1
O5D O -0.0199(12) 0.2414(11) 0.3556(12) 0.131(10) Uani 0.50 1 d PU B 2
C19D C 0.0341(18) 0.2404(15) 0.3663(19) 0.071(6) Uani 0.50 1 d PU B 2
O6D O 0.058(2) 0.1819(16) 0.3351(18) 0.114(10) Uani 0.50 1 d PU B 2
C20D C 0.0031(14) 0.156(2) 0.2792(14) 0.196(19) Uani 0.50 1 d PU B 2
H20A H 0.0118 0.1213 0.2517 0.293 Uiso 0.50 1 calc PR B 2
H20B H 0.0001 0.1915 0.2668 0.293 Uiso 0.50 1 calc PR B 2
H20C H -0.0378 0.1398 0.2833 0.293 Uiso 0.50 1 calc PR B 2
C15D C 0.1255(5) 0.3291(6) 0.5167(5) 0.072(3) Uani 1 1 d U . .
C16D C 0.0826(5) 0.2801(5) 0.4686(5) 0.069(2) Uani 1 1 d U B .
O3D O -0.0105(4) 0.2524(5) 0.4910(4) 0.109(3) Uani 1 1 d U B .
O4D O 0.0298(5) 0.1745(5) 0.4477(5) 0.144(4) Uani 1 1 d U B .
C17D C 0.0275(6) 0.2343(7) 0.4719(6) 0.087(3) Uani 1 1 d U . .
C18D C -0.0222(11) 0.1257(8) 0.4479(11) 0.226(13) Uani 1 1 d U . .
H18D H -0.0162 0.0826 0.4321 0.339 Uiso 1 1 calc R B .
H18E H -0.0643 0.1264 0.4256 0.339 Uiso 1 1 calc R . .
H18F H -0.0207 0.1358 0.4862 0.339 Uiso 1 1 calc R . .
N1E N 0.6545(4) 0.9146(4) 0.5765(4) 0.071(2) Uani 1 1 d U . .
N2E N 0.6132(5) 0.8903(4) 0.9665(4) 0.069(2) Uani 1 1 d U . .
N3E N 0.6044(6) 0.8842(5) 0.7338(5) 0.093(3) Uani 1 1 d U . .
N4E N 0.5999(5) 0.8823(4) 0.7819(5) 0.088(3) Uani 1 1 d U . .
C1E C 0.7043(6) 0.9080(5) 0.6097(5) 0.081(3) Uani 1 1 d U . .
H1EA H 0.7394 0.9006 0.5973 0.097 Uiso 1 1 calc R . .
C2E C 0.7093(7) 0.9111(6) 0.6636(6) 0.094(3) Uani 1 1 d U . .
H2EA H 0.7475 0.9088 0.6878 0.112 Uiso 1 1 calc R . .
C3E C 0.6555(7) 0.9179(6) 0.6791(6) 0.086(3) Uani 1 1 d U . .
C4E C 0.6020(6) 0.9236(6) 0.6413(5) 0.086(3) Uani 1 1 d U . .
H4EA H 0.5649 0.9288 0.6513 0.103 Uiso 1 1 calc R . .
C5E C 0.6019(6) 0.9219(5) 0.5903(5) 0.083(3) Uani 1 1 d U . .
H5EA H 0.5654 0.9258 0.5655 0.099 Uiso 1 1 calc R . .
C6E C 0.6676(6) 0.8871(6) 0.9579(5) 0.085(3) Uani 1 1 d U . .
H6EA H 0.7005 0.8805 0.9841 0.102 Uiso 1 1 calc R . .
C7E C 0.6797(7) 0.8929(6) 0.9125(6) 0.098(4) Uani 1 1 d U . .
H7EA H 0.7183 0.8862 0.9060 0.118 Uiso 1 1 calc R . .
C8E C 0.6358(7) 0.9083(5) 0.8770(5) 0.085(3) Uani 1 1 d U . .
C9E C 0.5769(7) 0.9110(6) 0.8865(5) 0.088(3) Uani 1 1 d U . .
H9EA H 0.5429 0.9177 0.8614 0.106 Uiso 1 1 calc R . .
C10E C 0.5698(6) 0.9039(5) 0.9327(5) 0.077(3) Uani 1 1 d U . .
H10C H 0.5314 0.9091 0.9404 0.092 Uiso 1 1 calc R . .
C11E C 0.6563(7) 0.9198(6) 0.7351(6) 0.083(3) Uani 1 1 d U . .
C12E C 0.7038(7) 0.9634(7) 0.7837(6) 0.098(3) Uani 1 1 d U . .
C15E C 0.6475(7) 0.9179(6) 0.8284(6) 0.087(3) Uani 1 1 d U . .
C16E C 0.7004(8) 0.9602(7) 0.8315(6) 0.112(4) Uani 1 1 d U . .
O1E O 0.7496(6) 1.0566(6) 0.7712(6) 0.175(5) Uani 1 1 d U . .
O2E O 0.8127(6) 1.0002(7) 0.7936(7) 0.181(5) Uani 1 1 d U . .
C13E C 0.7613(9) 1.0154(8) 0.7851(8) 0.125(5) Uani 1 1 d U . .
C14E C 0.8689(11) 1.0602(14) 0.8070(14) 0.282(15) Uani 1 1 d U . .
H14I H 0.9093 1.0479 0.8101 0.423 Uiso 1 1 calc R . .
H14J H 0.8738 1.0950 0.8422 0.423 Uiso 1 1 calc R . .
H14K H 0.8587 1.0754 0.7771 0.423 Uiso 1 1 calc R . .
O3E O 0.8128(12) 0.9680(12) 0.8971(11) 0.158(9) Uiso 0.50 1 d PU . .
O4E O 0.7288(10) 1.0331(10) 0.9272(9) 0.239(8) Uiso 1 1 d U . .
O3EX O 0.7785(10) 1.0644(11) 0.8911(9) 0.124(7) Uiso 0.50 1 d PU . .
C17E C 0.7555(12) 1.0123(12) 0.8883(11) 0.179(8) Uiso 1 1 d U . .
C18E C 0.7539(14) 1.0915(13) 0.9986(12) 0.245(13) Uiso 1 1 d U . .
H18G H 0.7249 1.0780 1.0165 0.367 Uiso 1 1 calc R . .
H18H H 0.7521 1.1342 0.9992 0.367 Uiso 1 1 calc R . .
H18I H 0.7984 1.0938 1.0188 0.367 Uiso 1 1 calc R . .
N1 N 0.7749(4) 0.3552(4) 0.3181(3) 0.0538(18) Uani 1 1 d U . .
N2 N 0.8357(4) 0.3017(4) 0.3877(3) 0.0585(19) Uani 1 1 d U . .
C1 C 0.8351(5) 0.3380(6) 0.3130(5) 0.077(3) Uani 1 1 d U . .
H1A H 0.8333 0.3241 0.2740 0.092 Uiso 1 1 calc R . .
H1B H 0.8734 0.3759 0.3366 0.092 Uiso 1 1 calc R . .
C2 C 0.8397(5) 0.2854(5) 0.3310(4) 0.073(3) Uani 1 1 d U . .
H2A H 0.8813 0.2755 0.3311 0.088 Uiso 1 1 calc R . .
H2B H 0.8042 0.2461 0.3041 0.088 Uiso 1 1 calc R . .
C3 C 0.7146(6) 0.3091(6) 0.2716(4) 0.082(3) Uani 1 1 d U . .
H3A H 0.7165 0.3095 0.2363 0.123 Uiso 1 1 calc R . .
H3B H 0.6767 0.3224 0.2778 0.123 Uiso 1 1 calc R . .
H3C H 0.7109 0.2653 0.2702 0.123 Uiso 1 1 calc R . .
C4 C 0.7821(6) 0.4215(5) 0.3175(5) 0.077(3) Uani 1 1 d U . .
H4A H 0.7847 0.4196 0.2817 0.116 Uiso 1 1 calc R . .
H4B H 0.8216 0.4520 0.3476 0.116 Uiso 1 1 calc R . .
H4C H 0.7444 0.4362 0.3226 0.116 Uiso 1 1 calc R . .
C5 C 0.8197(6) 0.2423(5) 0.3970(5) 0.084(3) Uani 1 1 d U . .
H5A H 0.8541 0.2208 0.3949 0.126 Uiso 1 1 calc R . .
H5B H 0.7785 0.2130 0.3684 0.126 Uiso 1 1 calc R . .
H5C H 0.8158 0.2534 0.4338 0.126 Uiso 1 1 calc R . .
C6 C 0.8997(5) 0.3451(5) 0.4309(5) 0.077(3) Uani 1 1 d U . .
H6A H 0.9325 0.3214 0.4300 0.115 Uiso 1 1 calc R . .
H6B H 0.8957 0.3591 0.4678 0.115 Uiso 1 1 calc R . .
H6C H 0.9127 0.3832 0.4233 0.115 Uiso 1 1 calc R . .
N3 N 0.1825(6) 0.3900(6) 0.1492(4) 0.106(3) Uani 1 1 d U . .
N4 N 0.0807(6) 0.3224(6) 0.1654(5) 0.116(4) Uani 1 1 d U . .
C7 C 0.1285(11) 0.3568(11) 0.1041(8) 0.177(7) Uani 1 1 d U . .
H7A H 0.1366 0.3179 0.0796 0.213 Uiso 1 1 calc R . .
H7B H 0.1198 0.3842 0.0833 0.213 Uiso 1 1 calc R . .
C8 C 0.0720(9) 0.3366(11) 0.1163(8) 0.174(6) Uani 1 1 d U . .
H8A H 0.0425 0.2973 0.0837 0.209 Uiso 1 1 calc R . .
H8B H 0.0495 0.3709 0.1201 0.209 Uiso 1 1 calc R . .
C9 C 0.1974(9) 0.4583(8) 0.1626(7) 0.139(6) Uani 1 1 d U . .
H9A H 0.2017 0.4661 0.1305 0.208 Uiso 1 1 calc R . .
H9B H 0.2381 0.4807 0.1943 0.208 Uiso 1 1 calc R . .
H9C H 0.1624 0.4747 0.1724 0.208 Uiso 1 1 calc R . .
C10 C 0.2314(10) 0.3663(10) 0.1328(7) 0.163(7) Uani 1 1 d U . .
H10F H 0.2346 0.3751 0.1008 0.245 Uiso 1 1 calc R . .
H10G H 0.2209 0.3195 0.1226 0.245 Uiso 1 1 calc R . .
H10H H 0.2730 0.3878 0.1637 0.245 Uiso 1 1 calc R . .
C11 C 0.0377(7) 0.3468(10) 0.1895(8) 0.166(6) Uani 1 1 d U . .
H11C H -0.0069 0.3225 0.1645 0.249 Uiso 1 1 calc R . .
H11D H 0.0446 0.3927 0.1961 0.249 Uiso 1 1 calc R . .
H11E H 0.0449 0.3423 0.2249 0.249 Uiso 1 1 calc R . .
C12 C 0.0695(10) 0.2517(8) 0.1534(8) 0.210(10) Uani 1 1 d U . .
H12C H 0.0242 0.2284 0.1299 0.315 Uiso 1 1 calc R . .
H12D H 0.0790 0.2461 0.1884 0.315 Uiso 1 1 calc R . .
H12E H 0.0981 0.2344 0.1341 0.315 Uiso 1 1 calc R . .
N5 N 0.6603(6) 0.9080(5) 0.4247(4) 0.092(3) Uani 1 1 d U . .
N6 N 0.6977(5) 1.0095(4) 0.5320(4) 0.082(2) Uani 1 1 d U . .
C13 C 0.7058(19) 0.9673(17) 0.4374(15) 0.123(8) Uani 0.50 1 d PU C 1
H13A H 0.6923 0.9795 0.4055 0.148 Uiso 0.50 1 calc PR C 1
H13B H 0.7483 0.9587 0.4397 0.148 Uiso 0.50 1 calc PR C 1
C14 C 0.716(2) 1.025(2) 0.4894(17) 0.128(8) Uani 0.50 1 d PU C 1
H14L H 0.7620 1.0503 0.5054 0.154 Uiso 0.50 1 calc PR C 1
H14M H 0.6901 1.0533 0.4790 0.154 Uiso 0.50 1 calc PR C 1
C13X C 0.670(2) 0.9805(17) 0.4376(17) 0.122(8) Uani 0.50 1 d PU C 2
H13C H 0.7001 0.9912 0.4191 0.147 Uiso 0.50 1 calc PR C 2
H13D H 0.6277 0.9839 0.4173 0.147 Uiso 0.50 1 calc PR C 2
C14X C 0.686(2) 1.018(2) 0.4767(19) 0.123(8) Uani 0.50 1 d PU C 2
H14N H 0.6550 1.0444 0.4754 0.147 Uiso 0.50 1 calc PR C 2
H14O H 0.7277 1.0459 0.4805 0.147 Uiso 0.50 1 calc PR C 2
C15 C 0.5928(8) 0.8866(9) 0.3848(6) 0.147(6) Uani 1 1 d U C .
H15C H 0.5937 0.8842 0.3485 0.221 Uiso 1 1 calc R . .
H15D H 0.5696 0.9178 0.3986 0.221 Uiso 1 1 calc R . .
H15E H 0.5707 0.8438 0.3811 0.221 Uiso 1 1 calc R . .
C16 C 0.7016(10) 0.8715(9) 0.4075(8) 0.161(6) Uani 1 1 d U C .
H16A H 0.7025 0.8708 0.3717 0.242 Uiso 1 1 calc R D 1
H16B H 0.6855 0.8271 0.4037 0.242 Uiso 1 1 calc R D 1
H16C H 0.7454 0.8912 0.4352 0.242 Uiso 1 1 calc R D 1
C17 C 0.6621(7) 1.0494(6) 0.5609(7) 0.116(5) Uani 1 1 d U C .
H17A H 0.6849 1.0954 0.5746 0.173 Uiso 1 1 calc R . .
H17B H 0.6594 1.0390 0.5924 0.173 Uiso 1 1 calc R . .
H17C H 0.6183 1.0403 0.5351 0.173 Uiso 1 1 calc R . .
C18 C 0.7625(6) 1.0278(6) 0.5733(6) 0.105(4) Uani 1 1 d U C .
H18J H 0.7818 1.0746 0.5876 0.157 Uiso 1 1 calc R . .
H18K H 0.7898 1.0048 0.5560 0.157 Uiso 1 1 calc R . .
H18L H 0.7591 1.0162 0.6041 0.157 Uiso 1 1 calc R . .
N7 N 0.6945(4) 0.3154(4) 0.9922(3) 0.0568(19) Uani 1 1 d U E .
N8 N 0.7673(4) 0.2566(5) 0.9301(4) 0.078(2) Uani 1 1 d U . .
C19 C 0.7446(5) 0.2871(6) 1.0164(5) 0.084(3) Uani 1 1 d U . .
H19A H 0.7312 0.2703 1.0419 0.100 Uiso 1 1 calc R E .
H19B H 0.7865 0.3210 1.0379 0.100 Uiso 1 1 calc R . .
C20 C 0.7521(6) 0.2326(6) 0.9699(6) 0.088(3) Uani 1 1 d U E .
H20D H 0.7873 0.2157 0.9854 0.106 Uiso 1 1 calc R . .
H20E H 0.7115 0.1967 0.9508 0.106 Uiso 1 1 calc R . .
C21 C 0.7050(7) 0.3806(6) 1.0330(5) 0.093(4) Uani 1 1 d U . .
H21A H 0.6990 0.3782 1.0666 0.139 Uiso 1 1 calc R E .
H21B H 0.6738 0.4007 1.0173 0.139 Uiso 1 1 calc R . .
H21C H 0.7491 0.4067 1.0424 0.139 Uiso 1 1 calc R . .
C22 C 0.6288(5) 0.2752(6) 0.9800(5) 0.078(3) Uani 1 1 d U . .
H22A H 0.6236 0.2761 1.0147 0.118 Uiso 1 1 calc R E .
H22B H 0.6230 0.2305 0.9551 0.118 Uiso 1 1 calc R . .
H22C H 0.5963 0.2925 0.9620 0.118 Uiso 1 1 calc R . .
C23 C 0.8361(5) 0.2998(7) 0.9530(6) 0.093(4) Uani 1 1 d U E 1
H23A H 0.8666 0.2745 0.9590 0.140 Uiso 0.50 1 calc PR E 1
H23B H 0.8431 0.3353 0.9884 0.140 Uiso 0.50 1 calc PR E 1
H23C H 0.8432 0.3177 0.9265 0.140 Uiso 0.50 1 calc PR E 1
C24 C 0.7585(7) 0.2017(7) 0.8781(6) 0.108(4) Uani 1 1 d U E .
H24A H 0.7888 0.1768 0.8860 0.162 Uiso 1 1 calc R . .
H24B H 0.7670 0.2183 0.8512 0.162 Uiso 1 1 calc R . .
H24C H 0.7140 0.1737 0.8627 0.162 Uiso 1 1 calc R . .
N9 N 0.1110(5) 0.3951(6) 0.8318(4) 0.099(3) Uani 1 1 d U . .
N10 N 0.0168(4) 0.3331(6) 0.7248(4) 0.102(3) Uani 1 1 d U . .
C25 C 0.0393(7) 0.3830(12) 0.8202(7) 0.181(7) Uani 1 1 d U F 1
H25A H 0.0306 0.3727 0.8505 0.218 Uiso 0.50 1 calc PR F 1
H25B H 0.0294 0.4246 0.8239 0.218 Uiso 0.50 1 calc PR F 1
C26 C -0.0036(6) 0.3380(10) 0.7728(6) 0.130(5) Uani 1 1 d U F 1
H26A H -0.0456 0.3483 0.7666 0.156 Uiso 0.50 1 calc PR F 1
H26B H -0.0100 0.2956 0.7755 0.156 Uiso 0.50 1 calc PR F 1
C27 C 0.1399(10) 0.3538(9) 0.8560(7) 0.156(6) Uani 1 1 d U F .
H27A H 0.1369 0.3640 0.8929 0.233 Uiso 1 1 calc R . .
H27B H 0.1856 0.3615 0.8591 0.233 Uiso 1 1 calc R . .
H27C H 0.1167 0.3082 0.8320 0.233 Uiso 1 1 calc R . .
C28 C 0.1471(8) 0.4595(8) 0.8712(6) 0.129(5) Uani 1 1 d U F .
H28A H 0.1419 0.4662 0.9071 0.194 Uiso 1 1 calc R . .
H28B H 0.1309 0.4906 0.8578 0.194 Uiso 1 1 calc R . .
H28C H 0.1930 0.4658 0.8755 0.194 Uiso 1 1 calc R . .
C29 C -0.0014(7) 0.2654(9) 0.6857(7) 0.143(6) Uani 1 1 d U F 1
H29A H -0.0486 0.2475 0.6722 0.214 Uiso 0.50 1 calc PR F 1
H29B H 0.0194 0.2406 0.7045 0.214 Uiso 0.50 1 calc PR F 1
H29C H 0.0128 0.2628 0.6543 0.214 Uiso 0.50 1 calc PR F 1
C30 C -0.0155(6) 0.3710(9) 0.6936(6) 0.129(5) Uani 1 1 d U F 1
H30A H -0.0627 0.3533 0.6801 0.194 Uiso 0.50 1 calc PR F 1
H30B H -0.0011 0.3669 0.6620 0.194 Uiso 0.50 1 calc PR F 1
H30C H -0.0032 0.4168 0.7188 0.194 Uiso 0.50 1 calc PR F 1
N11 N 0.5948(6) 0.8808(5) 1.1096(4) 0.089(3) Uani 1 1 d U . .
N12 N 0.6359(6) 0.9831(5) 1.0806(4) 0.102(3) Uani 1 1 d U . .
C31 C 0.6050(12) 0.9453(8) 1.1479(6) 0.157(6) Uani 1 1 d U G 1
H31A H 0.5627 0.9547 1.1444 0.189 Uiso 0.50 1 calc PR G 1
H31B H 0.6247 0.9489 1.1863 0.189 Uiso 0.50 1 calc PR G 1
C32 C 0.6463(11) 0.9922(7) 1.1386(7) 0.157(6) Uani 1 1 d U G 1
H32A H 0.6917 0.9931 1.1559 0.189 Uiso 0.50 1 calc PR G 1
H32B H 0.6416 1.0353 1.1586 0.189 Uiso 0.50 1 calc PR G 1
C33 C 0.5339(7) 0.8424(9) 1.1008(6) 0.130(5) Uani 1 1 d U G .
H33A H 0.5323 0.8421 1.1363 0.195 Uiso 1 1 calc R . .
H33B H 0.5270 0.7980 1.0746 0.195 Uiso 1 1 calc R . .
H33C H 0.5001 0.8603 1.0856 0.195 Uiso 1 1 calc R . .
C34 C 0.6428(6) 0.8542(6) 1.1362(5) 0.094(4) Uani 1 1 d U G .
H34A H 0.6364 0.8536 1.1702 0.141 Uiso 1 1 calc R . .
H34B H 0.6865 0.8812 1.1456 0.141 Uiso 1 1 calc R . .
H34C H 0.6375 0.8099 1.1107 0.141 Uiso 1 1 calc R . .
C35 C 0.5840(10) 1.0140(7) 1.0610(7) 0.156(7) Uani 1 1 d U G 1
H35A H 0.5998 1.0612 1.0820 0.234 Uiso 0.50 1 calc PR G 1
H35B H 0.5447 0.9972 1.0672 0.234 Uiso 0.50 1 calc PR G 1
H35C H 0.5742 1.0037 1.0213 0.234 Uiso 0.50 1 calc PR G 1
C36 C 0.6984(10) 1.0133(8) 1.0809(9) 0.189(8) Uani 1 1 d U G .
H36A H 0.7099 1.0602 1.1022 0.283 Uiso 1 1 calc R . .
H36B H 0.6963 1.0043 1.0427 0.283 Uiso 1 1 calc R . .
H36C H 0.7313 0.9958 1.0982 0.283 Uiso 1 1 calc R . .
C1S C 0.5350(3) 0.4990(4) 0.5116(2) 0.108(4) Uiso 1 1 d GU . 1
C2S C 0.5368(3) 0.4346(3) 0.49661(19) 0.124(5) Uiso 1 1 d GU . 1
C3S C 0.5955(4) 0.4196(4) 0.5089(2) 0.154(7) Uiso 1 1 d GU . 1
C4S C 0.6527(3) 0.4688(4) 0.5378(3) 0.183(8) Uiso 1 1 d GU . 1
C5S C 0.6518(3) 0.5336(4) 0.5552(3) 0.138(6) Uiso 1 1 d GU . 1
C6S C 0.5926(3) 0.5492(3) 0.5422(2) 0.130(5) Uiso 1 1 d GU . 1
C13S C 0.5920(4) 0.6171(3) 0.5571(3) 0.202(16) Uiso 0.50 1 d PGU . 1
C14S C 0.6486(4) 0.6686(4) 0.5861(3) 0.27(2) Uiso 0.50 1 d PGU . 1
C15S C 0.6478(6) 0.7325(4) 0.5989(4) 0.153(12) Uiso 0.50 1 d PGU . 1
C16S C 0.5891(6) 0.7464(4) 0.5832(4) 0.183(15) Uiso 0.50 1 d PGU . 1
C17S C 0.5321(5) 0.6970(4) 0.5565(4) 0.233(19) Uiso 0.50 1 d PGU . 1
C18S C 0.5317(4) 0.6314(4) 0.5422(3) 0.161(13) Uiso 0.50 1 d PGU . 1
C1T C 0.4936(3) 0.4260(3) 0.7359(2) 0.090(7) Uiso 0.533(12) 1 d PGU H 2
C2T C 0.5187(3) 0.3699(4) 0.7298(3) 0.123(9) Uiso 0.533(12) 1 d PGU H 2
C3T C 0.5857(3) 0.3779(4) 0.7518(3) 0.127(10) Uiso 0.533(12) 1 d PGU H 2
C4T C 0.6279(3) 0.4501(5) 0.7842(3) 0.108(8) Uiso 0.533(12) 1 d PGU H 2
C5T C 0.6037(3) 0.5013(4) 0.7957(2) 0.095(7) Uiso 0.533(12) 1 d PGU H 2
C6T C 0.5375(3) 0.4874(4) 0.77135(18) 0.084(6) Uiso 0.533(12) 1 d PGU H 2
C7T C 0.4053(3) 0.4722(4) 0.7203(2) 0.075(6) Uiso 0.533(12) 1 d PGU H 2
C8T C 0.3350(3) 0.4635(4) 0.6989(3) 0.114(9) Uiso 0.533(12) 1 d PGU H 2
C9T C 0.2933(2) 0.3960(5) 0.6658(3) 0.164(13) Uiso 0.533(12) 1 d PGU H 2
C10T C 0.3095(3) 0.3434(4) 0.6537(3) 0.169(13) Uiso 0.533(12) 1 d PGU H 2
C11T C 0.3746(3) 0.3498(4) 0.6760(3) 0.147(11) Uiso 0.533(12) 1 d PGU H 2
C12T C 0.4220(3) 0.4151(3) 0.7108(2) 0.091(7) Uiso 0.533(12) 1 d PGU H 2
C13T C 0.5171(3) 0.5454(3) 0.77731(18) 0.183(14) Uiso 0.533(12) 1 d PGU H 2
C14T C 0.5614(4) 0.6168(3) 0.8104(2) 0.152(12) Uiso 0.533(12) 1 d PGU H 2
C15T C 0.5272(5) 0.6633(3) 0.8122(3) 0.145(11) Uiso 0.533(12) 1 d PGU H 2
C16T C 0.4537(5) 0.6541(4) 0.7848(3) 0.118(9) Uiso 0.533(12) 1 d PGU H 2
C17T C 0.4322(4) 0.5922(4) 0.7598(3) 0.159(12) Uiso 0.533(12) 1 d PGU H 2
C18T C 0.4408(3) 0.5374(4) 0.7556(2) 0.098(7) Uiso 0.533(12) 1 d PGU H 2
C1U C 0.4806(3) 0.3870(3) 0.7264(2) 0.071(6) Uiso 0.467(12) 1 d PGU H 3
C2U C 0.5026(4) 0.3345(4) 0.7192(3) 0.108(9) Uiso 0.467(12) 1 d PGU H 3
C3U C 0.5677(4) 0.3406(4) 0.7387(3) 0.131(11) Uiso 0.467(12) 1 d PGU H 3
C4U C 0.6113(3) 0.3906(5) 0.7648(3) 0.100(9) Uiso 0.467(12) 1 d PGU H 3
C5U C 0.5897(3) 0.4489(4) 0.7712(2) 0.130(11) Uiso 0.467(12) 1 d PGU H 3
C6U C 0.5227(3) 0.4496(4) 0.7523(2) 0.058(5) Uiso 0.467(12) 1 d PGU H 3
C7U C 0.3832(3) 0.4339(4) 0.7086(2) 0.066(6) Uiso 0.467(12) 1 d PGU H 3
C8U C 0.3195(2) 0.4246(5) 0.6839(3) 0.062(6) Uiso 0.467(12) 1 d PGU H 3
C9U C 0.2757(3) 0.3705(5) 0.6606(3) 0.124(11) Uiso 0.467(12) 1 d PGU H 3
C10U C 0.3044(3) 0.3131(4) 0.6592(3) 0.105(9) Uiso 0.467(12) 1 d PGU H 3
C11U C 0.3701(3) 0.3226(4) 0.6816(3) 0.103(9) Uiso 0.467(12) 1 d PGU H 3
C12U C 0.4114(3) 0.3801(3) 0.7041(2) 0.080(7) Uiso 0.467(12) 1 d PGU H 3
C13U C 0.4962(3) 0.5070(3) 0.75889(18) 0.109(9) Uiso 0.467(12) 1 d PGU H 3
C14U C 0.5348(3) 0.5613(3) 0.78369(18) 0.094(9) Uiso 0.467(12) 1 d PGU H 3
C15U C 0.5245(4) 0.6226(3) 0.7905(2) 0.179(16) Uiso 0.467(12) 1 d PGU H 3
C16U C 0.4669(4) 0.6157(3) 0.7696(3) 0.153(13) Uiso 0.467(12) 1 d PGU H 3
C17U C 0.4028(4) 0.5559(4) 0.7416(3) 0.148(13) Uiso 0.467(12) 1 d PGU H 3
C18U C 0.4373(3) 0.4980(3) 0.7333(2) 0.073(7) Uiso 0.467(12) 1 d PGU H 3
N001 N 0.4246(9) 0.9085(12) 0.0226(11) 0.218(15) Uani 1 1 d D . .
O001 O 0.3684(9) 0.8617(8) -0.0043(7) 0.190(6) Uani 1 1 d D . .
O002 O 0.418(2) 0.9428(9) 0.0532(10) 0.51(3) Uani 1 1 d D . .
O003 O 0.4523(7) 0.8854(5) -0.0106(6) 0.143(4) Uani 1 1 d D . .
N002 N 0.0851(4) 0.4730(5) 0.5062(5) 0.071(2) Uani 1 1 d . . .
O004 O 0.0405(4) 0.4236(5) 0.4932(4) 0.100(3) Uani 1 1 d . . .
O005 O 0.0943(5) 0.4818(4) 0.4657(4) 0.102(3) Uani 1 1 d . . .
O006 O 0.1166(4) 0.5081(4) 0.5526(4) 0.092(3) Uani 1 1 d . . .
N003 N 0.8556(6) 0.4977(7) 0.9900(4) 0.091(3) Uani 1 1 d . . .
O007 O 0.8252(4) 0.4479(5) 0.9879(4) 0.096(3) Uani 1 1 d . . .
O008 O 0.8303(6) 0.5262(6) 0.9616(5) 0.140(4) Uani 1 1 d . . .
O009 O 0.9130(5) 0.5219(5) 1.0207(4) 0.118(3) Uani 1 1 d . . .
N004 N 0.5184(10) 0.6469(10) 0.0463(8) 0.078(5) Uiso 0.50 1 d P . .
O010 O 0.4592(8) 0.6212(7) 0.0132(7) 0.084(4) Uiso 0.50 1 d P . .
O011 O 0.5465(9) 0.6051(9) 0.0411(8) 0.107(6) Uiso 0.50 1 d P . .
O012 O 0.5470(9) 0.6977(10) 0.0790(8) 0.107(6) Uiso 0.50 1 d P . .
N005 N 0.1110(6) 0.5338(6) 0.2641(6) 0.107(4) Uiso 1 1 d . I 1
O013 O 0.1181(5) 0.5302(5) 0.3107(4) 0.110(3) Uiso 1 1 d . I 1
O014 O 0.1190(12) 0.5786(11) 0.2468(10) 0.123(7) Uiso 0.50 1 d P I 1
O015 O 0.1393(12) 0.4988(12) 0.2383(10) 0.144(8) Uiso 0.50 1 d P I 1
O115 O 0.0562(9) 0.5014(8) 0.2238(7) 0.097(5) Uiso 0.50 1 d P J 2
O114 O 0.1617(18) 0.5758(17) 0.2702(14) 0.193(12) Uiso 0.50 1 d P K 3
N006 N 0.4028(14) 0.8073(14) 0.4248(14) 0.140(10) Uiso 0.50 1 d PD L 4
O016 O 0.3886(12) 0.7653(12) 0.4451(10) 0.145(9) Uiso 0.50 1 d PD L 4
O017 O 0.4024(12) 0.7826(13) 0.3867(11) 0.154(9) Uiso 0.50 1 d PD L 4
O018 O 0.4391(17) 0.8563(15) 0.4669(14) 0.236(15) Uiso 0.50 1 d PD L 4
O23X O 0.3846(15) 0.8041(17) 0.4594(13) 0.077(9) Uiso 0.25 1 d P M 5
O23Y O 0.4197(15) 0.8369(16) 0.3968(13) 0.081(9) Uiso 0.25 1 d P N 6
N011 N 0.5286(15) 0.7890(15) 0.2430(13) 0.132(9) Uiso 0.50 1 d P O 1
O031 O 0.5339(13) 0.8095(14) 0.2150(12) 0.066(7) Uiso 0.25 1 d P O 1
O032 O 0.5696(13) 0.7591(12) 0.2633(11) 0.154(8) Uiso 0.50 1 d P O 1
O033 O 0.4838(13) 0.7768(12) 0.2649(11) 0.156(9) Uiso 0.50 1 d P O 1
O131 O 0.5113(18) 0.8379(19) 0.2419(16) 0.105(11) Uiso 0.25 1 d P P 3
N013 N 0.8150(18) 0.8125(19) 0.5726(16) 0.169(12) Uiso 0.50 1 d P Q 4
O037 O 0.810(2) 0.778(2) 0.509(2) 0.236(19) Uiso 0.50 1 d P Q 4
O038 O 0.8248(18) 0.870(2) 0.5579(17) 0.220(15) Uiso 0.50 1 d P Q 4
O039 O 0.7873(10) 0.7871(10) 0.5911(9) 0.118(6) Uiso 0.50 1 d P Q 4
N113 N 0.8238(12) 0.8442(15) 0.5045(11) 0.104(7) Uiso 0.50 1 d P R 5
O137 O 0.6332(12) 0.0881(12) 0.7398(10) 0.151(8) Uiso 0.50 1 d P S 5
O138 O 0.8100(9) 0.8913(10) 0.5339(9) 0.105(6) Uiso 0.50 1 d P R 5
O139 O 0.8119(8) 0.7958(10) 0.4900(7) 0.080(5) Uiso 0.50 1 d P R 5
O1W O 0.6284(7) 0.2159(7) 0.3247(6) 0.174(5) Uiso 1 1 d . T 6
O2W O 0.4467(7) 0.2910(7) 0.3006(6) 0.176(5) Uiso 1 1 d . U 6
O3W O 0.5891(5) 0.1793(5) 0.8429(4) 0.110(3) Uiso 1 1 d . V 6
O45W O 0.9682(4) 0.4392(4) 0.0627(4) 0.106(3) Uiso 1 1 d . W 6
O5W O 0.9242(5) 0.4592(5) 0.8622(4) 0.120(3) Uiso 1 1 d . X 6
O6W O 0.0116(5) 0.3715(5) 0.9850(4) 0.114(3) Uiso 1 1 d . Y 6
O7W O 0.6830(8) 0.6997(8) 0.1172(7) 0.199(6) Uiso 1 1 d . Z 6
O8W O 0.6273(11) 0.9437(11) 0.2798(10) 0.285(10) Uiso 1 1 d . A 6
O9W O 0.7540(5) 0.6053(5) 0.9909(4) 0.122(3) Uiso 1 1 d . B 6
O10W O 0.2945(6) 0.4181(6) 0.9333(6) 0.168(5) Uiso 1 1 d . C 6
O11W O 0.9762(8) 0.4166(8) 0.5719(7) 0.198(6) Uiso 1 1 d . D 6
O12W O 0.1403(9) 0.2177(9) 0.7314(8) 0.238(8) Uiso 1 1 d . E 6
O13W O 0.9360(11) 0.1056(11) 0.5870(9) 0.280(9) Uiso 1 1 d . F 6
O14W O 0.1847(10) 0.2710(10) 0.9797(8) 0.256(8) Uiso 1 1 d . G 6
O15W O 0.5881(11) 0.1240(11) 0.4330(9) 0.283(10) Uiso 1 1 d . H 6
O16W O 0.8628(10) 0.9081(10) 0.6854(8) 0.254(8) Uiso 1 1 d . I 6
O17W O 0.9483(16) 0.9844(17) 0.3261(14) 0.427(18) Uiso 1 1 d . J 6
O18W O 0.760(2) 0.779(2) 0.9674(18) 0.269(18) Uiso 0.50 1 d P K 6
O19W O 0.7497(15) 0.9337(14) 0.2951(13) 0.190(11) Uiso 0.50 1 d P L 6
O20W O 0.898(2) 0.106(2) 0.1282(18) 0.268(18) Uiso 0.50 1 d P M 6
O21W O 0.9764(16) 0.1700(16) 0.7797(14) 0.214(13) Uiso 0.50 1 d P N 6
O22W O 0.2227(18) 0.2280(17) 0.1792(15) 0.229(14) Uiso 0.50 1 d P O 6
O23W O 0.024(2) 0.080(2) 0.1363(19) 0.283(19) Uiso 0.50 1 d P P 6
O24W O 0.9235(12) 0.3691(14) 0.8883(10) 0.045(8) Uiso 0.25 1 d P Q 6
O25W O 0.8979(9) 0.3480(9) 0.0879(8) 0.098(5) Uiso 0.50 1 d P R 7
O26W O 0.446(3) 0.911(3) 0.343(2) 0.35(3) Uiso 0.50 1 d P S 7
O27W O 0.5947(13) 0.0540(13) 0.8495(11) 0.144(8) Uiso 0.50 1 d P T 7
O28W O 0.5158(11) 0.0320(11) 0.2116(10) 0.071(6) Uiso 0.30 1 d P U 7
O29W O 0.9104(13) 0.2242(12) 0.0437(12) 0.081(7) Uiso 0.30 1 d P V 7
O30W O 0.4026(7) 0.4912(8) 0.9596(6) 0.070(4) Uiso 0.50 1 d P W 7
O31W O 0.4701(14) 0.8073(13) 0.6418(12) 0.173(10) Uiso 0.50 1 d P X 7
O32W O 0.3118(14) 0.2505(14) 0.1546(12) 0.179(10) Uiso 0.50 1 d P Y 7
O33W O 0.5033(12) 0.9313(12) 0.4670(11) 0.153(8) Uiso 0.50 1 d P Z 7
O34W O 0.898(2) 0.024(2) 0.501(2) 0.31(2) Uiso 0.50 1 d P A 7
O35W O 0.0519(11) 0.2579(10) 0.9562(9) 0.127(7) Uiso 0.50 1 d P B 7
O36W O 0.9908(10) 0.4014(11) 0.3550(9) 0.122(7) Uiso 0.50 1 d P C 7
O37W O 0.0061(13) 0.4708(14) 0.3199(11) 0.148(9) Uiso 0.50 1 d P D 7
O38W O 0.9476(13) 0.2983(13) 0.2556(11) 0.157(9) Uiso 0.50 1 d P E 7
O39W O 0.603(2) 0.128(2) 0.2134(19) 0.165(15) Uiso 0.30 1 d P F 7
O40W O 0.6996(11) 0.1280(11) 0.4060(9) 0.134(7) Uiso 0.50 1 d P G 7
O41W O 0.8539(14) 0.1721(14) 0.2018(12) 0.180(10) Uiso 0.50 1 d P H 7
O42W O 0.9136(13) 0.1036(13) 0.6776(11) 0.168(9) Uiso 0.50 1 d P I 7
O43W O 0.7720(19) 0.1133(18) 0.2478(15) 0.176(13) Uiso 0.40 1 d P J 7
O44W O 0.7653(12) 0.8887(12) 0.0822(11) 0.157(9) Uiso 0.50 1 d P K 7
O45W O 0.127(2) 0.130(2) 0.190(2) 0.28(2) Uiso 0.50 1 d P L 7
O46W O 0.285(2) 0.209(2) 0.2579(18) 0.242(17) Uiso 0.50 1 d P M 7
O47W O 0.5106(12) 0.2137(11) 0.2446(10) 0.089(7) Uiso 0.40 1 d P N 7
O48W O 0.7629(13) 0.2897(13) 0.1558(12) 0.094(8) Uiso 0.30 1 d P O 7
O49W O 0.5875(18) 0.7539(18) 0.2070(16) 0.109(11) Uiso 0.25 1 d P P 7
O50W O 0.2176(14) 0.2127(13) 0.8891(13) 0.159(10) Uiso 0.50 1 d P Q 7
O51W O 0.8009(13) 0.0871(12) 0.4058(11) 0.152(9) Uiso 0.50 1 d P R 7
O52W O 0.6842(11) 0.3380(10) 0.1431(9) 0.124(7) Uiso 0.50 1 d P S 7
O53W O 0.5689(15) 0.2151(16) 0.1718(13) 0.192(11) Uiso 0.50 1 d P T 7
O54W O 0.6463(18) 0.2370(18) 0.1162(15) 0.102(11) Uiso 0.25 1 d P U 7
O55W O 0.9064(14) 0.2297(14) 0.8418(12) 0.076(8) Uiso 0.25 1 d P V 7
O56W O 0.105(2) 0.114(2) 0.231(2) 0.26(2) Uiso 0.50 1 d P L 7
O57W O 0.8999(10) 0.3926(11) 0.1135(9) 0.123(7) Uiso 0.50 1 d P W 8
O58W O 0.5104(17) 0.0012(17) 0.4098(15) 0.222(14) Uiso 0.50 1 d P X 8
O59W O 0.6290(12) 0.0828(12) 0.8834(11) 0.134(8) Uiso 0.50 1 d P Y 8
O60W O 0.4917(17) 0.0242(15) 0.2407(13) 0.149(10) Uiso 0.40 1 d P Z 8
O61W O 0.944(2) 0.188(2) -0.002(2) 0.237(19) Uiso 0.40 1 d P A 8
O62W O 0.427(2) 0.528(2) 0.9785(18) 0.26(2) Uiso 0.50 1 d P B 8
O63W O 0.5200(11) 0.7859(11) 0.6531(9) 0.134(7) Uiso 0.50 1 d P C 8
O64W O 0.3161(15) 0.2275(15) 0.2144(14) 0.196(12) Uiso 0.50 1 d P D 8
O65W O 0.8603(13) 0.0555(13) 0.4775(11) 0.161(9) Uiso 0.50 1 d P E 8
O66W O -0.007(2) 0.2563(19) 0.9552(16) 0.241(15) Uiso 0.50 1 d P F 8
O67W O 0.9983(9) 0.3683(9) 0.3622(8) 0.096(5) Uiso 0.50 1 d P G 8
O68W O 0.0065(15) 0.5101(17) 0.3384(14) 0.181(12) Uiso 0.50 1 d P H 8
O69W O 0.977(2) 0.256(2) 0.2631(17) 0.248(16) Uiso 0.50 1 d P I 8
O70W O 0.6976(17) 0.1364(16) 0.2518(14) 0.150(11) Uiso 0.40 1 d P J 8
O71W O 0.852(3) 0.229(3) 0.172(2) 0.34(2) Uiso 0.50 1 d P K 8
O72W O 0.999(3) 0.176(3) 0.202(2) 0.34(2) Uiso 0.50 1 d P L 8
O73W O 0.881(2) 0.038(2) 0.686(2) 0.30(2) Uiso 0.50 1 d P M 8
O74W O 0.743(2) 0.1602(19) 0.2014(17) 0.253(16) Uiso 0.50 1 d P N 8
O75W O 0.8500(16) 0.9527(16) 0.0646(14) 0.209(13) Uiso 0.50 1 d P O 8
O76W O 0.1401(14) 0.1341(13) 0.2305(13) 0.136(8) Uiso 0.50 1 d P P 8
O77W O 0.248(2) 0.172(2) 0.2617(17) 0.244(17) Uiso 0.50 1 d P Q 8
O78W O 0.541(3) 0.230(3) 0.244(3) 0.21(3) Uiso 0.30 1 d P R 8
O79W O 0.7385(11) 0.3535(10) 0.1609(8) 0.068(5) Uiso 0.40 1 d P S 8
O80W O 0.194(2) 0.215(2) 0.8549(19) 0.239(17) Uiso 0.50 1 d P T 8
O81W O 0.6948(14) 0.7692(14) 0.2329(12) 0.185(11) Uiso 0.50 1 d P U 8
O82W O 0.7633(15) 0.1169(14) 0.4125(12) 0.172(10) Uiso 0.50 1 d P V 8
O83W O 0.819(3) 0.094(2) 0.256(2) 0.180(18) Uiso 0.30 1 d P W 8
O84W O 0.5942(13) 0.1680(13) 0.1728(11) 0.161(9) Uiso 0.50 1 d P X 8
O85W O 0.629(2) 0.204(2) 0.1321(17) 0.119(13) Uiso 0.25 1 d P Y 8
O86W O 0.9250(10) 0.3436(15) 0.8794(10) 0.022(5) Uiso 0.25 1 d P Z 8
O87W O 0.4400(18) -0.0098(17) 0.2300(14) 0.118(10) Uiso 0.30 1 d P A 9
O88W O 0.8895(17) 0.2371(16) 0.0698(15) 0.115(10) Uiso 0.30 1 d P B 9
O89W O 0.663(2) 0.120(2) 0.266(2) 0.171(17) Uiso 0.30 1 d P C 9
O90W O 0.454(2) 0.229(2) 0.2157(18) 0.160(15) Uiso 0.30 1 d P D 9
O91W O 0.7698(17) 0.3871(17) 0.1754(13) 0.104(10) Uiso 0.30 1 d P E 9
O92W O 0.122(2) 0.165(2) 0.7928(18) 0.267(18) Uiso 0.50 1 d P F 9
O93W O 0.9114(17) 0.3123(19) 0.8611(16) 0.087(12) Uiso 0.25 1 d P G 9
O94W O 0.8828(14) 0.3823(15) 0.2009(12) 0.372(15) Uiso 1 1 d . . .
O95W O 0.8945(6) 0.4744(6) 0.2336(5) 0.146(4) Uiso 1 1 d . . .
O96W O 0.854(2) 0.875(2) 0.487(2) 0.29(2) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
N1A Pd1 N1C 85.6(3) .
N1A Pd1 N1 95.0(3) .
N1C Pd1 N1 178.2(3) .
N1A Pd1 N2 179.3(3) .
N1C Pd1 N2 94.3(3) .
N1 Pd1 N2 85.1(3) .
N2A Pd2 N1D 86.4(3) .
N2A Pd2 N4 177.6(5) .
N1D Pd2 N4 95.1(4) .
N2A Pd2 N3 94.2(4) .
N1D Pd2 N3 179.2(4) .
N4 Pd2 N3 84.2(5) .
N3A Pd3 N1E 87.0(4) .
N3A Pd3 N6 177.7(4) .
N1E Pd3 N6 93.4(4) .
N3A Pd3 N5 92.8(4) .
N1E Pd3 N5 178.5(4) .
N6 Pd3 N5 86.6(4) .
N2C Pd4 N1B 86.2(3) .
N2C Pd4 N7 179.9(3) .
N1B Pd4 N7 93.8(3) .
N2C Pd4 N8 93.9(3) .
N1B Pd4 N8 179.3(3) .
N7 Pd4 N8 86.0(3) .
N2B Pd5 N2D 87.1(3) .
N2B Pd5 N9 93.8(4) .
N2D Pd5 N9 175.0(5) .
N2B Pd5 N10 179.1(4) .
N2D Pd5 N10 93.7(4) .
N9 Pd5 N10 85.4(4) .
N2E Pd6 N3B 86.9(3) .
N2E Pd6 N12 93.3(4) .
N3B Pd6 N12 179.0(4) .
N2E Pd6 N11 179.2(4) .
N3B Pd6 N11 93.8(4) .
N12 Pd6 N11 86.1(4) .
C5A N1A C1A 120.2(7) .
C5A N1A Pd1 120.3(6) .
C1A N1A Pd1 119.6(6) .
C6A N2A C10A 116.4(8) .
C6A N2A Pd2 120.7(7) .
C10A N2A Pd2 122.8(6) .
C15A N3A C11A 119.8(10) .
C15A N3A Pd3 118.8(8) .
C11A N3A Pd3 121.3(7) .
C18A N4A C17A 115.1(7) .
C16A N5A C17A 116.2(8) .
C18A N6A C16A 115.0(7) .
N1A C1A C2A 120.0(8) .
C3A C2A C1A 120.6(8) .
C2A C3A C4A 119.4(8) .
C2A C3A C16A 121.1(8) .
C4A C3A C16A 119.3(8) .
C5A C4A C3A 116.7(8) .
N1A C5A C4A 123.1(9) .
N2A C6A C7A 124.8(9) .
C6A C7A C8A 118.3(8) .
C9A C8A C7A 117.9(8) .
C9A C8A C18A 122.0(9) .
C7A C8A C18A 120.1(8) .
C10A C9A C8A 119.5(9) .
C9A C10A N2A 122.8(8) .
N3A C11A C12A 121.0(9) .
C13A C12A C11A 119.4(10) .
C12A C13A C14A 117.5(9) .
C12A C13A C17A 122.2(9) .
C14A C13A C17A 119.9(9) .
C15A C14A C13A 119.9(10) .
N3A C15A C14A 122.1(11) .
N5A C16A N6A 124.5(7) .
N5A C16A C3A 117.9(8) .
N6A C16A C3A 117.5(8) .
N5A C17A N4A 124.4(8) .
N5A C17A C13A 117.9(8) .
N4A C17A C13A 117.5(8) .
N4A C18A N6A 124.7(8) .
N4A C18A C8A 117.3(7) .
N6A C18A C8A 117.9(8) .
C5B N1B C1B 120.4(8) .
C5B N1B Pd4 121.3(6) .
C1B N1B Pd4 118.1(6) .
C10B N2B C6B 117.7(9) .
C10B N2B Pd5 123.3(7) .
C6B N2B Pd5 118.9(7) .
C15B N3B C11B 119.7(9) .
C15B N3B Pd6 121.9(7) .
C11B N3B Pd6 118.4(7) .
C17B N4B C18B 113.5(7) .
C18B N5B C16B 114.7(7) .
C16B N6B C17B 112.9(8) .
N1B C1B C2B 120.8(9) .
C1B C2B C3B 119.0(8) .
C4B C3B C2B 119.1(8) .
C4B C3B C16B 119.8(8) .
C2B C3B C16B 121.1(8) .
C3B C4B C5B 118.2(9) .
N1B C5B C4B 122.4(9) .
N2B C6B C7B 119.6(9) .
C8B C7B C6B 119.3(9) .
C9B C8B C7B 118.4(9) .
C9B C8B C18B 122.3(9) .
C7B C8B C18B 119.3(8) .
C10B C9B C8B 121.1(10) .
N2B C10B C9B 123.8(10) .
N3B C11B C12B 121.8(10) .
C13B C12B C11B 118.4(9) .
C12B C13B C14B 120.3(9) .
C12B C13B C17B 119.3(9) .
C14B C13B C17B 120.4(8) .
C13B C14B C15B 118.6(9) .
N3B C15B C14B 121.3(10) .
N6B C16B N5B 126.2(8) .
N6B C16B C3B 115.5(8) .
N5B C16B C3B 118.3(8) .
N4B C17B N6B 126.9(9) .
N4B C17B C13B 116.2(8) .
N6B C17B C13B 116.9(8) .
N5B C18B N4B 125.8(8) .
N5B C18B C8B 118.4(8) .
N4B C18B C8B 115.7(8) .
C5C N1C C1C 118.9(8) .
C5C N1C Pd1 120.9(6) .
C1C N1C Pd1 120.2(6) .
C6C N2C C10C 120.6(9) .
C6C N2C Pd4 120.3(7) .
C10C N2C Pd4 119.1(7) .
N4C N3C C11C 118(3) .
N3C N4C C15C 122(3) .
N4CX N3CX C11C 124(3) .
N3CX N4CX C15C 116(3) .
C13C O2C C14C 116.0(9) .
N1C C1C C2C 124.7(9) .
C1C C2C C3C 117.2(9) .
C2C C3C C4C 118.6(9) .
C2C C3C C11C 119.1(9) .
C4C C3C C11C 122.2(9) .
C5C C4C C3C 118.6(9) .
N1C C5C C4C 121.9(9) .
N2C C6C C7C 122.4(11) .
C6C C7C C8C 116.8(11) .
C9C C8C C7C 119.9(10) .
C9C C8C C15C 121.4(10) .
C7C C8C C15C 118.7(11) .
C8C C9C C10C 119.0(10) .
N2C C10C C9C 121.2(10) .
C12C C11C N3CX 119.7(18) .
C12C C11C N3C 119.0(18) .
N3CX C11C N3C 23.6(17) .
C12C C11C C3C 122.2(8) .
N3CX C11C C3C 117.7(18) .
N3C C11C C3C 116.2(17) .
C16C C12C C11C 117.3(8) .
C16C C12C C13C 121.8(8) .
C11C C12C C13C 120.8(9) .
O1CX C13C O1C 28(2) .
O1CX C13C O2C 125(2) .
O1C C13C O2C 119.3(19) .
O1CX C13C C12C 119.4(19) .
O1C C13C C12C 126(2) .
O2C C13C C12C 112.9(9) .
N4C C15C N4CX 25.2(17) .
N4C C15C C16C 118.7(16) .
N4CX C15C C16C 123.6(18) .
N4C C15C C8C 115.1(16) .
N4CX C15C C8C 114.1(18) .
C16C C15C C8C 122.1(9) .
C12C C16C C15C 118.5(8) .
C12C C16C C17C 121.3(9) .
C15C C16C C17C 120.0(9) .
C17C O4C C18C 116.8(12) .
O3C C17C O4C 123.1(11) .
O3C C17C C16C 119.4(12) .
O4C C17C C16C 117.5(10) .
C5D N1D C1D 119.6(10) .
C5D N1D Pd2 119.8(8) .
C1D N1D Pd2 120.6(7) .
C10D N2D C6D 119.6(10) .
C10D N2D Pd5 119.7(8) .
C6D N2D Pd5 120.7(8) .
N4D N3D C11D 121.5(10) .
N3D N4D C15D 120.1(10) .
N1D C1D C2D 120.6(10) .
C3D C2D C1D 120.6(11) .
C2D C3D C4D 117.2(11) .
C2D C3D C11D 124.4(11) .
C4D C3D C11D 118.4(10) .
C5D C4D C3D 118.0(11) .
N1D C5D C4D 123.8(11) .
N2D C6D C7D 122.2(11) .
C6D C7D C8D 119.2(12) .
C9D C8D C7D 117.1(11) .
C9D C8D C15D 119.4(10) .
C7D C8D C15D 123.5(10) .
C10D C9D C8D 119.3(11) .
N2D C10D C9D 122.6(11) .
N3D C11D C12D 120.1(10) .
N3D C11D C3D 114.1(10) .
C12D C11D C3D 125.5(10) .
C16D C12D C11D 117.3(10) .
C16D C12D C19D 122.6(19) .
C11D C12D C19D 117.0(19) .
C16D C12D C13D 119(2) .
C11D C12D C13D 124(2) .
C19D C12D C13D 19(3) .
C13D O2D C14D 114(3) .
O1D C13D O2D 125(5) .
O1D C13D C12D 119(4) .
O2D C13D C12D 110(3) .
O5D C19D C12D 128(3) .
O5D C19D O6D 125(3) .
C12D C19D O6D 104(3) .
C20D O6D C19D 97(3) .
N4D C15D C16D 122.5(11) .
N4D C15D C8D 114.8(10) .
C16D C15D C8D 122.7(10) .
C12D C16D C15D 118.4(10) .
C12D C16D C17D 122.7(11) .
C15D C16D C17D 118.8(11) .
C17D O4D C18D 112.9(12) .
O3D C17D O4D 129.0(13) .
O3D C17D C16D 122.5(13) .
O4D C17D C16D 108.4(11) .
C1E N1E C5E 121.2(11) .
C1E N1E Pd3 118.8(8) .
C5E N1E Pd3 119.9(8) .
C10E N2E C6E 118.4(11) .
C10E N2E Pd6 122.6(9) .
C6E N2E Pd6 118.5(8) .
C11E N3E N4E 119.4(12) .
C15E N4E N3E 119.1(11) .
N1E C1E C2E 123.8(11) .
C3E C2E C1E 116.5(12) .
C2E C3E C4E 117.7(12) .
C2E C3E C11E 119.8(12) .
C4E C3E C11E 122.5(11) .
C5E C4E C3E 121.9(12) .
N1E C5E C4E 118.7(12) .
N2E C6E C7E 123.2(12) .
C8E C7E C6E 119.4(13) .
C7E C8E C9E 116.6(12) .
C7E C8E C15E 121.8(13) .
C9E C8E C15E 121.5(11) .
C10E C9E C8E 118.8(12) .
N2E C10E C9E 123.1(12) .
N3E C11E C12E 122.7(13) .
N3E C11E C3E 114.4(12) .
C12E C11E C3E 122.1(12) .
C16E C12E C11E 117.3(13) .
C16E C12E C13E 120.2(14) .
C11E C12E C13E 122.5(13) .
N4E C15E C16E 122.8(13) .
N4E C15E C8E 112.2(11) .
C16E C15E C8E 125.0(13) .
C12E C16E C15E 117.9(14) .
C12E C16E C17E 116.9(15) .
C15E C16E C17E 124.8(16) .
C13E O2E C14E 108.2(16) .
O1E C13E O2E 128.1(17) .
O1E C13E C12E 119.0(17) .
O2E C13E C12E 112.1(14) .
C17E O4E C18E 138(2) .
O3EX C17E O4E 96(2) .
O3EX C17E C16E 119(2) .
O4E C17E C16E 109(2) .
O3EX C17E O3E 113(2) .
O4E C17E O3E 120(2) .
C16E C17E O3E 100.6(17) .
C1 N1 C3 113.5(8) .
C1 N1 C4 106.1(8) .
C3 N1 C4 108.9(8) .
C1 N1 Pd1 107.2(6) .
C3 N1 Pd1 108.2(6) .
C4 N1 Pd1 113.1(6) .
C5 N2 C2 110.1(8) .
C5 N2 C6 108.7(8) .
C2 N2 C6 109.8(8) .
C5 N2 Pd1 114.6(6) .
C2 N2 Pd1 105.4(6) .
C6 N2 Pd1 108.2(5) .
C2 C1 N1 107.5(9) .
C1 C2 N2 112.1(9) .
C7 N3 C10 103.9(16) .
C7 N3 C9 111.6(13) .
C10 N3 C9 109.1(15) .
C7 N3 Pd2 110.8(12) .
C10 N3 Pd2 111.5(9) .
C9 N3 Pd2 109.7(9) .
C11 N4 C8 106.5(14) .
C11 N4 C12 110.3(17) .
C8 N4 C12 114.0(15) .
C11 N4 Pd2 109.6(10) .
C8 N4 Pd2 105.7(11) .
C12 N4 Pd2 110.5(9) .
N3 C7 C8 114.5(18) .
C7 C8 N4 118.1(14) .
C16 N5 C13 91.9(19) .
C16 N5 C15 115.7(14) .
C13 N5 C15 123(2) .
C16 N5 C13X 126(2) .
C13 N5 C13X 35(2) .
C15 N5 C13X 95.4(19) .
C16 N5 Pd3 111.5(10) .
C13 N5 Pd3 105.4(15) .
C15 N5 Pd3 108.2(9) .
C13X N5 Pd3 97.7(16) .
C14 N6 C18 99.1(18) .
C14 N6 C17 118(2) .
C18 N6 C17 105.2(11) .
C14 N6 C14X 24(3) .
C18 N6 C14X 122.6(19) .
C17 N6 C14X 105(2) .
C14 N6 Pd3 109.2(19) .
C18 N6 Pd3 110.3(7) .
C17 N6 Pd3 114.2(8) .
C14X N6 Pd3 99.8(17) .
N5 C13 C14 118(3) .
N5 C13 C16 43.6(12) .
C14 C13 C16 143(3) .
N6 C14 C13 115(3) .
C14X C13X N5 127(4) .
C13X C14X N6 125(4) .
N5 C16 C13 44.4(12) .
C21 N7 C22 109.3(9) .
C21 N7 C19 108.2(9) .
C22 N7 C19 110.0(8) .
C21 N7 Pd4 113.8(6) .
C22 N7 Pd4 109.6(6) .
C19 N7 Pd4 106.0(6) .
C20 N8 C24 110.1(10) .
C20 N8 C23 112.0(9) .
C24 N8 C23 108.8(10) .
C20 N8 Pd4 105.2(6) .
C24 N8 Pd4 113.2(7) .
C23 N8 Pd4 107.5(7) .
N7 C19 C20 109.3(9) .
N8 C20 C19 109.6(9) .
C28 N9 C27 104.1(12) .
C28 N9 C25 112.6(14) .
C27 N9 C25 114.1(15) .
C28 N9 Pd5 114.5(9) .
C27 N9 Pd5 108.9(9) .
C25 N9 Pd5 102.8(8) .
C29 N10 C26 110.4(13) .
C29 N10 C30 108.0(12) .
C26 N10 C30 111.3(12) .
C29 N10 Pd5 110.2(9) .
C26 N10 Pd5 108.2(8) .
C30 N10 Pd5 108.7(8) .
C26 C25 N9 121.6(14) .
C25 C26 N10 112.6(12) .
C33 N11 C31 109.4(14) .
C33 N11 C34 106.1(10) .
C31 N11 C34 107.3(12) .
C33 N11 Pd6 113.0(9) .
C31 N11 Pd6 107.9(9) .
C34 N11 Pd6 112.9(8) .
C36 N12 C32 105.2(15) .
C36 N12 C35 112.2(14) .
C32 N12 C35 110.3(14) .
C36 N12 Pd6 114.4(10) .
C32 N12 Pd6 104.1(8) .
C35 N12 Pd6 110.1(9) .
C32 C31 N11 112.0(15) .
C31 C32 N12 117.5(14) .
C6S C1S C2S 119.6 .
C6S C1S C1S 130.8(6) 2_666
C2S C1S C1S 109.7(6) 2_666
C3S C2S C1S 120.9 .
C3S C2S C18S 115.6(6) 2_666
C1S C2S C18S 123.3(6) 2_666
C4S C3S C2S 119.9 .
C3S C4S C5S 120.1 .
C4S C5S C6S 120.4 .
C1S C6S C5S 119.1 .
C1S C6S C13S 120.4 .
C5S C6S C13S 120.3 .
C14S C13S C18S 118.5 .
C14S C13S C6S 122.3 .
C18S C13S C6S 119.1 .
C15S C14S C13S 122.0 .
C14S C15S C16S 119.5 .
C17S C16S C15S 120.1 .
C16S C17S C18S 121.4 .
C17S C18S C13S 118.4 .
C17S C18S C2S 124.9(4) 2_666
C13S C18S C2S 116.6(5) 2_666
C6T C1T C2T 117.0 .
C6T C1T C12T 123.5 .
C2T C1T C12T 118.9 .
C3T C2T C1T 120.8 .
C2T C3T C4T 114.3 .
C5T C4T C3T 124.5 .
C4T C5T C6T 115.5 .
C5T C6T C1T 126.9 .
C5T C6T C13T 111.9 .
C1T C6T C13T 120.3 .
C12T C7T C18T 131.9 .
C12T C7T C8T 114.1 .
C18T C7T C8T 112.7 .
C7T C8T C9T 116.5 .
C10T C9T C8T 129.1 .
C9T C10T C11T 115.6 .
C10T C11T C12T 120.9 .
C7T C12T C11T 123.5 .
C7T C12T C1T 112.5 .
C11T C12T C1T 123.9 .
C6T C13T C14T 126.3 .
C6T C13T C18T 117.7 .
C14T C13T C18T 115.5 .
C15T C14T C13T 113.5 .
C14T C15T C16T 129.7 .
C17T C16T C15T 101.3 .
C18T C17T C16T 147.9 .
C17T C18T C7T 134.7 .
C17T C18T C13T 108.8 .
C7T C18T C13T 111.4 .
C2U C1U C6U 121.7 .
C2U C1U C12U 120.8 .
C6U C1U C12U 117.4 .
C1U C2U C3U 121.0 .
C4U C3U C2U 127.0 .
C3U C4U C5U 113.8 .
C6U C5U C4U 125.0 .
C1U C6U C5U 111.4 .
C1U C6U C13U 120.1 .
C5U C6U C13U 128.5 .
C8U C7U C12U 122.0 .
C8U C7U C18U 126.8 .
C12U C7U C18U 109.9 .
C9U C8U C7U 126.3 .
C8U C9U C10U 112.0 .
C11U C10U C9U 121.4 .
C12U C11U C10U 122.0 .
C11U C12U C7U 115.6 .
C11U C12U C1U 119.5 .
C7U C12U C1U 124.7 .
C14U C13U C18U 122.1 .
C14U C13U C6U 118.0 .
C18U C13U C6U 119.3 .
C13U C14U C15U 130.0 .
C16U C15U C14U 109.3 .
C15U C16U C17U 134.8 .
C16U C17U C18U 98.2 .
C13U C18U C7U 126.2 .
C13U C18U C17U 122.9 .
C7U C18U C17U 107.2 .
O002 N001 O003 156(3) .
O002 N001 O001 107(3) .
O003 N001 O001 97(2) .
O006 N002 O005 122.5(10) .
O006 N002 O004 123.0(12) .
O005 N002 O004 114.5(11) .
O007 N003 O009 119.9(12) .
O007 N003 O008 121.3(13) .
O009 N003 O008 118.8(15) .
O012 N004 O011 117(2) .
O012 N004 O010 134(2) .
O011 N004 O010 109(2) .
O015 N005 O014 98.4(18) .
O015 N005 O013 110.6(16) .
O014 N005 O013 136.7(16) .
O017 N006 O018 137(4) .
O017 N006 O016 107(3) .
O018 N006 O016 103(3) .
O031 N011 O033 137(4) .
O031 N011 O032 124(4) .
O033 N011 O032 99(3) .
O039 N013 O038 145(4) .
O039 N013 O037 121(4) .
O038 N013 O037 79(3) .
O139 N113 O96W 124(4) .
O139 N113 O138 141(3) .
O96W N113 O138 95(3) .
N113 O138 O96W 41.8(19) .
N113 O96W O138 44(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1A 2.038(7) .
Pd1 N1C 2.039(7) .
Pd1 N1 2.051(7) .
Pd1 N2 2.052(7) .
Pd2 N2A 2.024(8) .
Pd2 N1D 2.036(8) .
Pd2 N4 2.038(10) .
Pd2 N3 2.075(11) .
Pd3 N3A 2.025(9) .
Pd3 N1E 2.042(9) .
Pd3 N6 2.052(9) .
Pd3 N5 2.091(10) .
Pd4 N2C 2.041(7) .
Pd4 N1B 2.050(7) .
Pd4 N7 2.066(7) .
Pd4 N8 2.067(8) .
Pd5 N2B 2.019(8) .
Pd5 N2D 2.042(8) .
Pd5 N9 2.051(9) .
Pd5 N10 2.089(9) .
Pd6 N2E 2.030(9) .
Pd6 N3B 2.035(8) .
Pd6 N12 2.040(10) .
Pd6 N11 2.079(10) .
N1A C5A 1.325(11) .
N1A C1A 1.336(11) .
N2A C6A 1.328(10) .
N2A C10A 1.376(12) .
N3A C15A 1.319(13) .
N3A C11A 1.352(13) .
N4A C18A 1.324(11) .
N4A C17A 1.340(11) .
N5A C16A 1.304(11) .
N5A C17A 1.321(10) .
N6A C18A 1.329(10) .
N6A C16A 1.348(11) .
C1A C2A 1.398(12) .
C2A C3A 1.341(12) .
C3A C4A 1.422(12) .
C3A C16A 1.492(11) .
C4A C5A 1.382(12) .
C6A C7A 1.331(13) .
C7A C8A 1.424(13) .
C8A C9A 1.372(11) .
C8A C18A 1.472(12) .
C9A C10A 1.347(12) .
C11A C12A 1.392(14) .
C12A C13A 1.371(13) .
C13A C14A 1.414(14) .
C13A C17A 1.487(13) .
C14A C15A 1.352(14) .
N1B C5B 1.309(11) .
N1B C1B 1.346(11) .
N2B C10B 1.332(13) .
N2B C6B 1.369(12) .
N3B C15B 1.323(12) .
N3B C11B 1.331(13) .
N4B C17B 1.312(11) .
N4B C18B 1.354(11) .
N5B C18B 1.300(10) .
N5B C16B 1.331(11) .
N6B C16B 1.326(11) .
N6B C17B 1.342(11) .
C1B C2B 1.383(12) .
C2B C3B 1.394(12) .
C3B C4B 1.379(12) .
C3B C16B 1.490(11) .
C4B C5B 1.394(12) .
C6B C7B 1.437(13) .
C7B C8B 1.363(13) .
C8B C9B 1.362(12) .
C8B C18B 1.491(12) .
C9B C10B 1.336(14) .
C11B C12B 1.397(14) .
C12B C13B 1.344(12) .
C13B C14B 1.378(13) .
C13B C17B 1.518(13) .
C14B C15B 1.390(14) .
N1C C5C 1.295(11) .
N1C C1C 1.325(11) .
N2C C6C 1.290(13) .
N2C C10C 1.351(12) .
N3C N4C 1.30(4) .
N3C C11C 1.42(4) .
N4C C15C 1.34(4) .
O1C C13C 1.31(3) .
N3CX N4CX 1.29(5) .
N3CX C11C 1.41(4) .
N4CX C15C 1.36(4) .
O1CX C13C 1.19(3) .
O2C C13C 1.322(12) .
O2C C14C 1.475(13) .
C1C C2C 1.356(13) .
C2C C3C 1.372(13) .
C3C C4C 1.406(13) .
C3C C11C 1.479(13) .
C4C C5C 1.378(13) .
C6C C7C 1.412(14) .
C7C C8C 1.412(15) .
C8C C9C 1.356(15) .
C8C C15C 1.479(14) .
C9C C10C 1.385(13) .
C11C C12C 1.392(12) .
C12C C16C 1.358(12) .
C12C C13C 1.463(13) .
C15C C16C 1.414(13) .
C16C C17C 1.486(14) .
O3C C17C 1.208(13) .
O4C C17C 1.256(13) .
O4C C18C 1.415(14) .
N1D C5D 1.307(12) .
N1D C1D 1.321(13) .
N2D C10D 1.304(13) .
N2D C6D 1.334(14) .
N3D N4D 1.297(12) .
N3D C11D 1.314(13) .
N4D C15D 1.330(14) .
C1D C2D 1.376(14) .
C2D C3D 1.370(14) .
C3D C4D 1.403(15) .
C3D C11D 1.487(15) .
C4D C5D 1.355(14) .
C6D C7D 1.335(15) .
C7D C8D 1.411(15) .
C8D C9D 1.383(15) .
C8D C15D 1.499(15) .
C9D C10D 1.354(15) .
C11D C12D 1.443(15) .
C12D C16D 1.337(14) .
C12D C19D 1.49(4) .
C12D C13D 1.58(4) .
O1D C13D 1.11(7) .
O2D C13D 1.28(5) .
O2D C14D 1.47(3) .
O5D C19D 1.17(4) .
C19D O6D 1.58(5) .
O6D C20D 1.53(5) .
C15D C16D 1.368(15) .
C16D C17D 1.523(16) .
O3D C17D 1.167(13) .
O4D C17D 1.317(15) .
O4D C18D 1.476(18) .
N1E C1E 1.302(14) .
N1E C5E 1.343(13) .
N2E C10E 1.307(13) .
N2E C6E 1.306(14) .
N3E C11E 1.288(15) .
N3E N4E 1.357(13) .
N4E C15E 1.302(16) .
C1E C2E 1.421(16) .
C2E C3E 1.390(16) .
C3E C4E 1.412(17) .
C3E C11E 1.509(17) .
C4E C5E 1.379(16) .
C6E C7E 1.382(16) .
C7E C8E 1.363(16) .
C8E C9E 1.413(17) .
C8E C15E 1.501(17) .
C9E C10E 1.370(15) .
C11E C12E 1.369(18) .
C12E C16E 1.354(18) .
C12E C13E 1.58(2) .
C15E C16E 1.360(18) .
C16E C17E 1.61(3) .
O1E C13E 1.173(17) .
O2E C13E 1.238(19) .
O2E C14E 1.56(2) .
O3E C17E 1.77(3) .
O4E C17E 1.34(3) .
O4E C18E 1.81(3) .
O3EX C17E 1.19(3) .
N1 C1 1.487(12) .
N1 C3 1.499(12) .
N1 C4 1.508(12) .
N2 C5 1.472(13) .
N2 C2 1.497(13) .
N2 C6 1.501(12) .
C1 C2 1.455(15) .
N3 C7 1.35(2) .
N3 C10 1.41(2) .
N3 C9 1.434(18) .
N4 C11 1.39(2) .
N4 C8 1.45(2) .
N4 C12 1.502(19) .
C7 C8 1.43(3) .
N5 C16 1.407(18) .
N5 C13 1.43(3) .
N5 C15 1.487(18) .
N5 C13X 1.54(3) .
N6 C14 1.46(4) .
N6 C18 1.464(15) .
N6 C17 1.472(15) .
N6 C14X 1.55(4) .
C13 C14 1.51(6) .
C13 C16 2.04(4) .
C13X C14X 1.04(5) .
N7 C21 1.461(14) .
N7 C22 1.482(12) .
N7 C19 1.496(12) .
N8 C20 1.463(13) .
N8 C24 1.477(16) .
N8 C23 1.514(15) .
C19 C20 1.516(17) .
N9 C28 1.429(17) .
N9 C27 1.463(19) .
N9 C25 1.505(17) .
N10 C29 1.462(19) .
N10 C26 1.472(16) .
N10 C30 1.542(19) .
C25 C26 1.33(2) .
N11 C33 1.403(17) .
N11 C31 1.426(18) .
N11 C34 1.465(14) .
N12 C36 1.45(2) .
N12 C32 1.472(19) .
N12 C35 1.525(18) .
C31 C32 1.43(2) .
C1S C6S 1.3988 .
C1S C2S 1.4007 .
C1S C1S 1.533(13) 2_666
C2S C3S 1.3906 .
C2S C18S 1.739(14) 2_666
C3S C4S 1.3806 .
C4S C5S 1.4002 .
C5S C6S 1.4097 .
C6S C13S 1.4696 .
C13S C14S 1.3967 .
C13S C18S 1.4219 .
C14S C15S 1.3873 .
C15S C16S 1.3880 .
C16S C17S 1.3785 .
C17S C18S 1.4158 .
C18S C2S 1.739(19) 2_666
C1T C6T 1.4093 .
C1T C2T 1.4590 .
C1T C12T 1.4998 .
C2T C3T 1.4089 .
C3T C4T 1.5650 .
C4T C5T 1.3428 .
C5T C6T 1.3805 .
C6T C13T 1.4438 .
C7T C12T 1.3761 .
C7T C18T 1.4172 .
C7T C8T 1.4721 .
C8T C9T 1.4821 .
C9T C10T 1.2743 .
C10T C11T 1.3778 .
C11T C12T 1.4940 .
C13T C14T 1.5655 .
C13T C18T 1.6009 .
C14T C15T 1.4035 .
C15T C16T 1.5557 .
C16T C17T 1.2811 .
C17T C18T 1.2711 .
C1U C2U 1.3427 .
C1U C6U 1.3969 .
C1U C12U 1.4600 .
C2U C3U 1.3714 .
C3U C4U 1.2120 .
C4U C5U 1.4626 .
C5U C6U 1.4504 .
C6U C13U 1.5007 .
C7U C8U 1.3444 .
C7U C12U 1.4562 .
C7U C18U 1.5405 .
C8U C9U 1.2745 .
C9U C10U 1.5458 .
C10U C11U 1.3771 .
C11U C12U 1.3070 .
C13U C14U 1.2287 .
C13U C18U 1.2574 .
C14U C15U 1.4152 .
C15U C16U 1.2181 .
C16U C17U 1.6005 .
C17U C18U 1.6181 .
N001 O002 1.00(3) .
N001 O003 1.25(2) .
N001 O001 1.34(2) .
N002 O006 1.180(11) .
N002 O005 1.250(12) .
N002 O004 1.250(11) .
N003 O007 1.202(13) .
N003 O009 1.235(13) .
N003 O008 1.256(13) .
N004 O012 1.14(2) .
N004 O011 1.22(2) .
N004 O010 1.29(2) .
N005 O015 1.25(2) .
N005 O014 1.27(2) .
N005 O013 1.272(13) .
N006 O017 0.99(3) .
N006 O018 1.25(3) .
N006 O016 1.30(3) .
N011 O031 1.05(3) .
N011 O033 1.33(3) .
N011 O032 1.34(3) .
N013 O039 1.11(4) .
N013 O038 1.49(5) .
N013 O037 1.59(5) .
N113 O139 1.00(3) .
N113 O96W 1.20(5) .
N113 O138 1.24(3) .
O138 O96W 1.80(5) .
O45W O56W 1.48(6) .
